2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial

C14H14F5NOS — CID 59991749

IUPAC2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial
SMILESCc1c(C(F)F)nc(C(F)(F)F)c(C(=O)C=S)c1CC(C)C
InChIInChI=1S/C14H14F5NOS/c1-6(2)4-8-7(3)11(13(15)16)20-12(14(17,18)19)10(8)9(21)5-22/h5-6,13H,4H2,1-3H3
InChIKeyVEPZQFYLDFKKGA-UHFFFAOYSA-N
MW339.33 g/mol
LogP4.73
Rot. Bonds5

About 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial

2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial (PubChem CID 59991749) has the molecular formula C14H14F5NOS and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial
PubChem CID59991749
Molecular FormulaC14H14F5NOS
Molecular Weight339.33 g/mol
Exact Mass339.07
IUPAC Name2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial
SMILESCc1c(C(F)F)nc(C(F)(F)F)c(C(=O)C=S)c1CC(C)C
InChIInChI=1S/C14H14F5NOS/c1-6(2)4-8-7(3)11(13(15)16)20-12(14(17,18)19)10(8)9(21)5-22/h5-6,13H,4H2,1-3H3
InChIKeyVEPZQFYLDFKKGA-UHFFFAOYSA-N
XLogP4.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185
6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 88629709
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 23220106
methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15055485
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90839335
methyl 2-(difluoromethyl)-5-(2,4-dimethylphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668799
2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 23192035

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial?
The IUPAC name of 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial (CID 59991749) is 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial.
What is the SMILES notation for 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial?
The canonical SMILES for 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial is Cc1c(C(F)F)nc(C(F)(F)F)c(C(=O)C=S)c1CC(C)C.
What is the InChIKey of 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial?
The InChIKey is VEPZQFYLDFKKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NOS/c1-6(2)4-8-7(3)11(13(15)16)20-12(14(17,18)19)10(8)9(21)5-22/h5-6,13H,4H2,1-3H3.
What are the key properties of 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial?
2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial has a molecular weight of 339.33 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial is sourced from PubChem (CID 59991749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).